Extending the Handover-Iterative VQE to Challenging Strongly Correlated Systems: $N_2$ and Fe-S Cluster
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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866915722312024064 |
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| author | Yoo, Pilsun Kim, Kyungmin Elala, Eyuel E. McFarthing, Shane Pellow, Aidan Fuks, Johanna I. Kang, Doo Hyung Nakliang, Pratanphorn Kim, Jaewan Pathak, Himadri Shirakawa, Tomonori Yunoki, Seiji Rhee, June-Koo Kevin |
| author_facet | Yoo, Pilsun Kim, Kyungmin Elala, Eyuel E. McFarthing, Shane Pellow, Aidan Fuks, Johanna I. Kang, Doo Hyung Nakliang, Pratanphorn Kim, Jaewan Pathak, Himadri Shirakawa, Tomonori Yunoki, Seiji Rhee, June-Koo Kevin |
| contents | Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional approximations. Classical wavefunction-based approaches, such as the Semistochastic Heat-bath Configuration Interaction (SHCI) and the Density Matrix Renormalization Group (DMRG), currently define the state of the art, systematically converging toward the Full Configuration Interaction (FCI) limit, but at a rapidly increasing computational cost. Quantum computing algorithms promise to alleviate this scaling bottleneck by leveraging entanglement and superposition to represent correlated states more compactly. We introduced the Handover-Iterative Variational Quantum Eigensolver (HI-VQE) as a practical quantum computing algorithm with an iterative "handover" mechanism that dynamically exchanges information between quantum and classical computers, even using Noisy Intermediate-Scale Quantum (NISQ) computers. In this work, we extend the HI-VQE to benchmark two prototypical strongly correlated systems, the nitrogen molecule $N_2$ and iron-sulfur (Fe-S) cluster, which serve as stringent tests for both classical and quantum electronic-structure methods. By comparing HI-VQE results against Heat-bath Configuration Interaction (HCI) benchmarks, we assess its accuracy, scalability, and ability to capture multireference correlation effects. Achieving quantitative agreement on these canonical systems demonstrates a viable pathway toward quantum-enhanced simulations of complex bioinorganic molecules, catalytic mechanisms, and correlated materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_06935 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Extending the Handover-Iterative VQE to Challenging Strongly Correlated Systems: $N_2$ and Fe-S Cluster Yoo, Pilsun Kim, Kyungmin Elala, Eyuel E. McFarthing, Shane Pellow, Aidan Fuks, Johanna I. Kang, Doo Hyung Nakliang, Pratanphorn Kim, Jaewan Pathak, Himadri Shirakawa, Tomonori Yunoki, Seiji Rhee, June-Koo Kevin Quantum Physics Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional approximations. Classical wavefunction-based approaches, such as the Semistochastic Heat-bath Configuration Interaction (SHCI) and the Density Matrix Renormalization Group (DMRG), currently define the state of the art, systematically converging toward the Full Configuration Interaction (FCI) limit, but at a rapidly increasing computational cost. Quantum computing algorithms promise to alleviate this scaling bottleneck by leveraging entanglement and superposition to represent correlated states more compactly. We introduced the Handover-Iterative Variational Quantum Eigensolver (HI-VQE) as a practical quantum computing algorithm with an iterative "handover" mechanism that dynamically exchanges information between quantum and classical computers, even using Noisy Intermediate-Scale Quantum (NISQ) computers. In this work, we extend the HI-VQE to benchmark two prototypical strongly correlated systems, the nitrogen molecule $N_2$ and iron-sulfur (Fe-S) cluster, which serve as stringent tests for both classical and quantum electronic-structure methods. By comparing HI-VQE results against Heat-bath Configuration Interaction (HCI) benchmarks, we assess its accuracy, scalability, and ability to capture multireference correlation effects. Achieving quantitative agreement on these canonical systems demonstrates a viable pathway toward quantum-enhanced simulations of complex bioinorganic molecules, catalytic mechanisms, and correlated materials. |
| title | Extending the Handover-Iterative VQE to Challenging Strongly Correlated Systems: $N_2$ and Fe-S Cluster |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2601.06935 |